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Adsorption properties of H2O2 trapped inside a boron phosphide nanotube

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Abstract

The behavior of H2O2 adsorbed inside a [4,4] armchair boron phosphide nanotube (BPNT) was studied by using density functional calculations. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using the Gaussian 03 suite of programs. We present the nature of the H2O2 interactions inside the nanotube. The interaction between the guest species (H2O2) and the nanotube and the dipole moments of the different geometries are discussed. The results show that the binding energies and the dipole moments of the nanotube depend on the orientation and location of the H2O2 inside the tube. Among the parallel orientation (AT) and perpendicular orientations (PTA and PTP), the PTA and PTP geometries of the H2O2 are unstable whereas the AT-state geometries show stabilization of the guest species inside the BPNT. For AT orientations, the value of the dihedral angle of the H2O2 trapped inside the BPNT in the most stable conformation displays a notable change with respect to free H2O2. Also, with change of tube type, more efficient binding could not be achieved, and only the orientation and location of the H2O2 inside the tube play an important role in determining the binding energy. The polarization of the BPNT in the presence of the guest species in the PT state is higher than that of the AT state. Adsorption of H2O2 in the AT state slightly reduces the energy gap of the pristine BPNTs and slightly increases their electrical conductance.

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Authors and Affiliations

  1. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran

    Mohammad T. Baei

  2. Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Ali Varasteh Moradi

  3. Department of Chemistry, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

    Parviz Torabi

  4. Department of Chemistry, Gonbad Kavoos Branch, Islamic Azad University, Gonbad Kavoos, Golestan, Iran

    Masoumeh Moghimi

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  1. Mohammad T. Baei
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  2. Ali Varasteh Moradi
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  3. Parviz Torabi
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  4. Masoumeh Moghimi
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Correspondence to Mohammad T. Baei.

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Baei, M.T., Moradi, A.V., Torabi, P. et al. Adsorption properties of H2O2 trapped inside a boron phosphide nanotube. Monatsh Chem 143, 37–41 (2012). https://doi.org/10.1007/s00706-011-0548-9

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  • DOI: https://doi.org/10.1007/s00706-011-0548-9

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